MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00274703

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(=O)(=O)(N1CC(CCC1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C13H17NO4S/c1-10-4-6-12(7-5-10)19(17,18)14-8-2-3-11(9-14)13(15)16/h4-7,11H,2-3,8-9H2,1H3,(H,15,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0392 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.07706	SlogP: 1.48032	Reactive groups: 0

Topological Properties
Globularity: 0.0818306	Sterimol/B1: 2.38062	Sterimol/B2: 3.91832	Sterimol/B3: 4.79904
Sterimol/B4: 5.21175	Sterimol/L: 14.7718

Surface and Volume Properties
Accessible surface: 490.422	Positive charged surface: 290.495	Negative charged surface: 199.928	Volume: 253.875
Hydrophobic surface: 345.893	Hydrophilic surface: 144.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00274704
ASINEX-ZINC02552632